omega-6-hexadecenelactone

ID: ALA3727440

Cas Number: 123-69-3

PubChem CID: 5365703

Max Phase: Preclinical

Molecular Formula: C16H28O2

Molecular Weight: 252.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCCCC/C=C\CCCCCCCCO1

Standard InChI:  InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-

Standard InChI Key:  NVIPUOMWGQAOIT-RQOWECAXSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7498    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    1.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
  1 17  1  0
  5 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3727440

   Ambrettolide

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.40

Molecular Weight (Monoisotopic): 252.2089

AlogP: 4.78

#Rotatable Bonds: ┄

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: 0.67

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data